Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ANP_J_5(3C41) / Model_13(3C41/J) = [6.8]	Download	1001.23	-1.47	MKKYNWNETNVITMPKEKEVALYTDDLHVWYGDNEAIKGVDLEFEKNKITALIGPSGCGKSTYLRSLNRMNDGIANTKITGKIMYQGVDINAPQVDVYEMRKRIGMVFQRPNPFSKSIYDNITFALKQHGEKNKKKLDEIVETSLKQAALWDQVKDSLDKSALALSGGQQQRLCIARAIAMKPDILLLDEPASALDPISTGTVEETLVNLKEDYTIIIVTHNMQQAARISDYTAFFYLGKVMEYDKTNKIFTRPKIQATEDYVSGHFG
Complex: AT4_B_6(2OLK) / Model_33(2OLK/B) = [5.9]	Download	975.81	8.47	MKKYNWNETNVITMPKEKEVALYTDDLHVWYGDNEAIKGVDLEFEKNKITALIGPSGCGKSTYLRSLNRMNDGIANTKITGKIMYQGVDINAPQVDVYEMRKRIGMVFQRPNPFSKSIYDNITFALKQHGEKNKKKLDEIVETSLKQAALWDQVKDSLDKSALALSGGQQQRLCIARAIAMKPDILLLDEPASALDPISTGTVEETLVNLKEDYTIIIVTHNMQQAARISDYTAFFYLGKVMEYDKTNKIFTRPKIQATEDYVSGHFG
Complex: ATP_A_5(1B0U) / Model_14(1B0U/A) = [5.8]	Download	748.44	5.00	MKKYNWNETNVITMPKEKEVALYTDDLHVWYGDNEAIKGVDLEFEKNKITALIGPSGCGKSTYLRSLNRMNDGIANTKITGKIMYQGVDINAPQVDVYEMRKRIGMVFQRPNPFSKSIYDNITFALKQHGEKNKKKLDEIVETSLKQAALWDQVKDSLDKSALALSGGQQQRLCIARAIAMKPDILLLDEPASALDPISTGTVEETLVNLKEDYTIIIVTHNMQQAARISDYTAFFYLGKVMEYDKTNKIFTRPKIQATEDYVSGHFG
Complex: ADP_A_5(2Q0H) / Model_11(2Q0H/A) = [5.5]	Download	823.12	1.07	MKKYNWNETNVITMPKEKEVALYTDDLHVWYGDNEAIKGVDLEFEKNKITALIGPSGCGKSTYLRSLNRMNDGIANTKITGKIMYQGVDINAPQVDVYEMRKRIGMVFQRPNPFSKSIYDNITFALKQHGEKNKKKLDEIVETSLKQAALWDQVKDSLDKSALALSGGQQQRLCIARAIAMKPDILLLDEPASALDPISTGTVEETLVNLKEDYTIIIVTHNMQQAARISDYTAFFYLGKVMEYDKTNKIFTRPKIQATEDYVSGHFG
Complex: AGS_B_6(3C4J) / Model_26(3C4J/B) = [4.8]	Download	1408.60	5.00	MKKYNWNETNVITMPKEKEVALYTDDLHVWYGDNEAIKGVDLEFEKNKITALIGPSGCGKSTYLRSLNRMNDGIANTKITGKIMYQGVDINAPQVDVYEMRKRIGMVFQRPNPFSKSIYDNITFALKQHGEKNKKKLDEIVETSLKQAALWDQVKDSLDKSALALSGGQQQRLCIARAIAMKPDILLLDEPASALDPISTGTVEETLVNLKEDYTIIIVTHNMQQAARISDYTAFFYLGKVMEYDKTNKIFTRPKIQATEDYVSGHFG
Consensus [pKd Mean = 5.76]	-	991 (s=228)	3 (s=3)	MKKYNWNETNVITMPKEKEVALYTDDLHVWYGDNEAIKGVDLEFEKNKITALIGPSGCGKSTYLRSLNRMNDGIANTKITGKIMYQGVDINAPQVDVYEMRKRIGMVFQRPNPFSKSIYDNITFALKQHGEKNKKKLDEIVETSLKQAALWDQVKDSLDKSALALSGGQQQRLCIARAIAMKPDILLLDEPASALDPISTGTVEETLVNLKEDYTIIIVTHNMQQAARISDYTAFFYLGKVMEYDKTNKIFTRPKIQATEDYVSGHFG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	29	CG1	1	5	1[O],
TYR	31	CG	96	5	50[C], 21[O], 25[N],
TYR	31	CD2	91	5	25[N], 49[C], 17[O],
TYR	31	CE2	96	5	20[O], 49[C], 25[N], 2[P],
TYR	31	CE1	115	5	25[N], 5[P], 35[O], 50[C],
TYR	31	CZ	109	5	29[O], 50[C], 25[N], 5[P],
TYR	31	CD1	109	5	50[C], 29[O], 5[P], 25[N],
ASN	34	OD1	64	5	17[O], 36[C], 11[N],
ASN	34	ND2	70	5	42[C], 17[O], 11[N],
ASN	34	CG	66	5	11[N], 17[O], 38[C],
ILE	37	CG1	19	5	4[P], 11[O], 4[C],
ILE	37	CD1	11	5	3[P], 2[C], 6[O],
PRO	55	CD	7	5	7[O],
PRO	55	CG	7	5	7[O],
SER	56	OG	56	5	35[O], 2[S], 7[C], 11[P], 1[N],
CYS	58	SG	52	5	1[N], 13[P], 35[O], 1[S], 2[C],
LYS	60	CG	57	5	13[P], 1[N], 39[O], 2[S], 2[C],
LYS	60	NZ	56	5	38[O], 2[S], 3[C], 12[P], 1[N],
LYS	60	CE	52	5	13[P], 1[N], 2[S], 36[O],
LYS	60	CD	46	5	2[S], 30[O], 1[N], 13[P],
SER	61	OG	67	5	9[C], 2[S], 41[O], 13[P], 2[N],
THR	62	OG1	134	5	24[N], 10[P], 49[C], 1[S], 50[O],
THR	62	CG2	79	5	33[C], 27[O], 14[N], 5[P],
TYR	63	CD1	8	5	2[P], 5[O], 1[C],
TYR	63	CD2	1	5	1[O],
TYR	63	CZ	2	5	2[O],
TYR	63	CG	3	5	3[O],
TYR	63	CE1	7	5	4[O], 1[C], 2[P],
LEU	64	CD1	4	5	4[O],
LEU	64	CG	4	5	4[O],
ARG	65	CG	16	5	10[O], 2[C], 3[N], 1[P],
ARG	65	CD	40	5	5[P], 11[N], 11[C], 13[O],
ARG	65	NE	45	5	4[P], 11[N], 16[C], 14[O],
ARG	65	CZ	56	5	13[N], 6[P], 18[C], 19[O],
ASN	71	CG	26	5	14[C], 12[N],
ASN	71	ND2	47	5	22[N], 22[C], 3[O],
ASN	71	OD1	10	5	4[C], 6[N],
GLN	109	CD	12	5	1[P], 9[O], 2[S],
GLN	109	NE2	13	5	3[P], 8[O], 2[S],
GLN	109	OE1	17	5	10[O], 2[S], 5[P],
GLN	109	CG	5	5	3[O], 1[S], 1[P],
ASP	189	OD2	49	5	33[O], 2[S], 13[P], 1[N],
ASP	189	CG	35	5	22[O], 2[S], 10[P], 1[N],
ASP	189	OD1	48	5	1[N], 12[P], 2[S], 33[O],
GLU	190	CG	21	5	6[P], 2[S], 13[O],
GLU	190	OE2	39	5	28[O], 2[S], 8[P], 1[N],
GLU	190	CD	32	5	21[O], 2[S], 1[N], 8[P],
GLU	190	OE1	27	5	7[P], 1[N], 2[S], 17[O],
SER	193	OG	2	5	1[O], 1[S],
VAL	219	CG2	18	5	5[P], 1[S], 12[O],
VAL	219	CG1	31	5	1[N], 8[P], 2[S], 20[O],
HIS	221	CG	3	5	2[O], 1[S],
HIS	221	NE2	22	5	5[P], 2[S], 15[O],
HIS	221	CE1	20	5	5[P], 13[O], 2[S],
HIS	221	ND1	5	5	1[P], 3[O], 1[S],
HIS	221	CD2	9	5	3[P], 5[O], 1[S],
PHE	236	CD1	3	5	3[O],
PHE	236	CD2	3	5	3[O],
PHE	236	CG	5	5	5[O],
TYR	262	CE1	2	5	2[O],
TYR	262	CZ	1	5	1[O],
Total = 61


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.